TOPKATⓇ, DerekⓇ, OECD toolbox를 활용한 화학물질 독성 예측 연구

• 영문명: Toxicity Prediction using Three Quantitative Structure-activity Relationship (QSAR) Programs (OPKAT^Ⓡ, Derek^Ⓡ, OECD toolbox)
• 발행기관: 한국환경보건학회
• 저자명: 이진욱(Jin Wuk Lee) 박선영(Seonyeong Park) 장석원(Seok-Won Jang) 이상규(Sanggyu Lee) 문상아(Sanga Moon) 김현지(Hyunji Kim) 김필제(Pilje Kim) 유승도(Seung Do Yu) 성창호(Chang Ho Seong)
• 간행물 정보: 『1. 한국환경보건학회지』제45권 제5호, 457~464쪽, 전체 8쪽
• 주제분류: 공학 > 환경공학
• 파일형태: PDF
• 발행일자: 2019.10.30

영문 초록

Objectives: Quantitative structure-activity relationship (QSAR) is one of the effective alternatives to animal testing, but its credibility in terms of toxicity prediction has been questionable. Thus, this work aims to evaluate its predictive capacity and find ways of improving its credibility. Methods: Using TOPKAT^Ⓡ, OECD toolbox, and Derek^Ⓡ, all of which have been applied world-wide in the research, industrial, and regulatory fields, an analysis of prediction credibility markers including accuracy (A), sensitivity (S), specificity (SP), false negative (FN), and false positive (FP) was conducted. Results: The multi-application of QSARs elevated the precision credibility relative to individual applications of QSARs. Moreover, we found that the type of chemical structure affects the credibility of markers significantly. Conclusions: The credibility of individual QSAR is insufficient for both the prediction of chemical toxicity and regulation of hazardous chemicals. Thus, to increase the credibility, multi-QSAR application, and compensation of the prediction deviation by chemical structure are required.

목차

I. 서 론

II. 재료 및 방법

III. 연구결과

IV. 고 찰

V. 결 론

키워드

QSAR K-REACH TOPKAT^Ⓡ Derek^Ⓡ OECD toolbox alternative toxicity test